5-iodo-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 70335
• Molecular Formular: C9H10IN
• Molecular Mass: 259.08687
• Monoisotopic Mass: 258.98579733
• SMILES: C1C(Cc2cc(ccc12)I)N
• Canonical SMILES: NC1Cc2c(C1)cc(cc2)I
• InChI: InChI=1S/C9H10IN/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,9H,4-5,11H2
• InChIKey: BIHPYCDDPGNWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: 5-iai
• Synonyms: 2-Amino-5-iodoindane; 5-IAI; 5-Iodo-2,3-dihydro-1H-inden-2-aMine

Database IDs

• CAS Number: 132367-76-1
• PubChem SID: 162036055
• PubChem CID: 131506
• Chemspider ID: 116224
• Unique Ingredient Identifier: 7X16E45Y1X
• Wikipedia Title: 5-IAI

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60041255
• LogD (pH = 7.4): -0.0089690685
• Log P: 2.4162755
• Molar Refractivity: 55.6287 cm^3
• Polarizability: 21.557499 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Admin Routes: Oral, Insufflated, Rectal
• Legal Status: Uncontrolled

Product Information

• Purity: 95+%; 97%